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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2017179
CHEMBL2017179
Compound Name EVACETRAPIB
ChEMBL Synonyms Evacetrapib | LY-2484595
Max Phase 3
Trade Names
Molecular Formula C31H36F6N6O2

Additional synonyms for CHEMBL2017179 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1cc(C)c2N(C[C@@H]3CC[C@H](CC3)C(=O)O)CCC[C@H](N(Cc4cc(cc(c ...
Download SMILES
Standard InChI InChI=1S/C31H36F6N6O2/c1-18-11-19(2)27-25(12-18)26(5-4-10-42 ...
Download InChI
Standard InChI Key IHIUGIVXARLYHP-YBXDKENTSA-N

Molecule Features

CHEMBL2017179 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

Number of clinical trials registered at clinicaltrials.gov
Number of reviews at The Cochrane Collaboration
Number of entries at British National Formulary

Structural Alerts

There are 1 structural alerts for CHEMBL2017179. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL2017179

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL2017179. A 1uM and 10 uM cut-off have been applied to ChEMBL bioactivity data used to generate the respective models and the yellow coloured rows correspond to genuine predictions, i.e. targets not included in the original training set for this compound.


1uM


ChEMBL_ID Target Name Organism Score
CHEMBL249 Neurokinin 1 receptor Homo sapiens 1.000
CHEMBL3572 Cholesteryl ester transfer protein Homo sapiens 0.831

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL249 Neurokinin 1 receptor Homo sapiens 1.000
CHEMBL3572 Cholesteryl ester transfer protein Homo sapiens 0.419
CHEMBL240 HERG Homo sapiens 0.260

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
638.7 638.2804 8.62 9 87.38 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 1 2 8 1 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 7.06 3.57 3.37 3 45 0.24

Compound Cross References

ChemSpider ChemSpider:IHIUGIVXARLYHP-YBXDKENTSA-N
Wikipedia Evacetrapib

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2017179



BindingDB 50381415
FDA SRS 51XWV9K850
IBM Patent System D8431AAED5710E4DB54C8ABBA6BBA922
MolPort MolPort-028-720-418
PubChem: Thomson Pharma 103911733
Selleck evacetrapib-ly2484595
SureChEMBL SCHEMBL108602

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/IHIUGIVXARLYHP-YBXDKENTSA-N spacer
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